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This internal function calculates the next sampling step in the blocking scheme. This may be used if any preparation for the correlation function is required before the actual sampling (e.g. to call enable_aux() before the force calculation)
Instead of letting the tcf call particle:aux_enable(), let the blocking scheme handle it, as it knows (through `next()') when a sampling step occurs. If the correlation module has, aux_enable defined, particle:aux_enable() will be called automatically then. This is a follow-up for 02ed3a2 and reverts it. Refs #282179
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This is an attempt to fix the problem discussed in ticket #282179. I've added a function that is able to calculate the next sampling step for the blocking scheme, which then can be used to enable the auxiliary variables only if required (e.g. for the stress tensor autocorrelation).
This moves the
aux_enable()logic out of the tcf and into the blocking scheme, but the tcf holds the information about whether auxiliary variables are calculated or not.blocking_scheme::next() could maybe optimized by recalculating the next sampling step only if the last old one has been reached (ie if
clock->step()> last returned value fromnext())